2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine

C15H23N3O3 — CID 65462007

IUPAC2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
SMILESCCCOc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-9-21-14-10-12(5-6-13(14)18(19)20)17-8-7-16-11-15(17,2)3/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyNQSVKJNAVHQNOJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.57
Rot. Bonds5

About 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine

2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine (PubChem CID 65462007) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
PubChem CID65462007
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
SMILESCCCOc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-9-21-14-10-12(5-6-13(14)18(19)20)17-8-7-16-11-15(17,2)3/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyNQSVKJNAVHQNOJ-UHFFFAOYSA-N
XLogP2.57
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine?
The IUPAC name of 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine (CID 65462007) is 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine?
The canonical SMILES for 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine is CCCOc1cc(N2CCNCC2(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine?
The InChIKey is NQSVKJNAVHQNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-9-21-14-10-12(5-6-13(14)18(19)20)17-8-7-16-11-15(17,2)3/h5-6,10,16H,4,7-9,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine?
2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine has a molecular weight of 293.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine is sourced from PubChem (CID 65462007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).